Identification

PhytoHub ID
PHUB000405
Name
Betanin
Synonyms
  • betanidin 5-O-beta-glucoside
CAS Number
7659-95-2
Average Mass
550.473
Monoisotopic Mass
550.143488905
Chemical Formula
C24H26N2O13
IUPAC Name
Not Available
InChI Key
DHHFDKNIEVKVKS-FMOSSLLZSA-N
InChI Identifier
InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14-,17+,18+,19-,20+,24+/m0/s1
SMILES
OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)\[N+](=C\C=C2/C[C@H](NC(=C2)C(O)=O)C(O)=O)[C@@H](C3)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
5.00e-01 g/l
LogS (ALOGPS)
-3.08
LogP (ALOGPS)
0.21
Hydrogen Acceptors
14
Hydrogen Donors
8
Rotatable Bond Count
7
Polar Surface Area
249.37999999999994
Refractivity
149.70580000000004
Polarizability
53.111732984461504
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.648395365880728
pKa (strongest acidic)
1.4554041652914256
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Taxonomy

Family
N-containing compounds
Class
Alkaloids
Sub-class
Betalains

Spectra

No spectra information available

Food Sources

NameGroup
Prickly pearFruit, Tropical fruits PublicationsShow
Swiss chardVegetables, Leaf vegetables PublicationsShow

Metabolism

No metabolism information available

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